N-[(3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 561965
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(c2c(c(nc(n2)C)C)CC)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CCc1c(C)nc(nc1N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C)C
• InChI: InChI=1S/C19H26N4O2/c1-6-15-12(3)20-13(4)21-19(15)23-9-16(17(10-23)22-14(5)24)18-8-7-11(2)25-18/h7-8,16-17H,6,9-10H2,1-5H3,(H,22,24)/t16-,17-/m1/s1
• InChIKey: DVVCYUYNWWWAAX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.112303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1983367
• LogD (pH = 7.4): 2.3426716
• Log P: 2.4260805
• 摩尔折射率: 98.1279 cm^3
• 极化性: 36.57232 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.42
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4